GENERAL INFO

Title: 000053077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -753.629628732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9221 0.4779 0.5097 1.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6937 -113.7514 -100.6439 4.3133 2.4598 1.8027

JOB |

Energies

Energy Value Units
SCF Done: -753.629621848 Eh
Zero-point correction 0.376087 Eh
Thermal correction to Energy 0.394960 Eh
Thermal correction to Enthalpy 0.395904 Eh
Thermal correction to Gibbs Free Energy 0.328483 Eh
Sum of electronic and zero-point Energies -753.253535 Eh
Sum of electronic and thermal Energies -753.234662 Eh
Sum of electronic and thermal Enthalpies -753.233718 Eh
Sum of electronic and thermal Free Energies -753.301139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8887 0.5336 0.5149 1.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1821 -114.6287 -100.4854 4.7182 2.5340 1.1738

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